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PUBCHEM-ZINC02703515

 MMsINC code: MMs02911443
Type: Neutral
Formula: C24H22N2S2+2
SMILES:   s1c2c([n+](C)c1Cc1ccc(cc1)Cc1sc3c([n+]1C)cccc3)cccc2
InChI:   InChI=1/C24H22N2S2/c1-25-19-7-3-5-9-21(19)27-23(25)15-17-11-13-18(14-12-17)16-24-26(2)20-8-4-6-10-22(20)28-24/h3-14H,15-16H2,1-2H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.586 g/mol  logS: -5.76384  SlogP: 5.66494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534346  Sterimol/B1: 2.35923  Sterimol/B2: 3.88981  Sterimol/B3: 4.69651
  Sterimol/B4: 6.44731  Sterimol/L: 19.863 
 
 Surface and Volume Properties
  Accessible surface: 656.905  Positive charged surface: 397.001  Negative charged surface: 259.904  Volume: 389.875
  Hydrophobic surface: 608.511  Hydrophilic surface: 48.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.